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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3OO (methylperoxy radical)
2A" CS
1910171554
InChI=1S/CH3O2/c1-3-2/h1H3 INChIKey=WTFNSXYULBQCQV-UHFFFAOYSA-N
MP2/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9856 |
-0.4807 |
0.0000 |
|
-1.0788 |
0.1965 |
0.0000 |
O2 |
0.0000 |
0.5621 |
0.0000 |
|
0.1519 |
-0.5412 |
0.0000 |
O3 |
-1.1999 |
0.0674 |
0.0000 |
|
1.1735 |
0.2593 |
0.0000 |
H4 |
1.9485 |
0.0276 |
0.0000 |
|
-1.8686 |
-0.5530 |
0.0000 |
H5 |
0.8687 |
-1.0898 |
0.8960 |
|
-1.1308 |
0.8146 |
0.8960 |
H6 |
0.8687 |
-1.0898 |
-0.8960 |
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-1.1308 |
0.8146 |
-0.8960 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4348 |
2.2532 |
1.0889 |
1.0898 |
1.0898 |
O2 |
1.4348 |
|
1.2979 |
2.0205 |
2.0703 |
2.0703 |
O3 |
2.2532 |
1.2979 |
| 3.1487 |
2.5340 |
2.5340 |
H4 |
1.0889 |
2.0205 |
3.1487 |
| 1.7937 |
1.7937 |
H5 |
1.0898 |
2.0703 |
2.5340 |
1.7937 |
| 1.7921 |
H6 |
1.0898 |
2.0703 |
2.5340 |
1.7937 |
1.7921 |
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Maximum atom distance is 3.1487Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
110.984 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
105.559 |
|
O2 |
C1 |
H5 |
109.423 |
O2 |
C1 |
H6 |
109.423 |
|
H4 |
C1 |
H5 |
110.842 |
H4 |
C1 |
H6 |
110.842 |
|
H5 |
C1 |
H6 |
110.618 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.